pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate

C43H70O6 — CID 161210354

IUPACpentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
SMILESCCCCCCCCCCCCCCCOC(=O)c1ccc(O)cc1.CCCCCCCCCCCCCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C22H36O3.C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-25-22(24)20-15-17-21(23)18-16-20;1-2-3-4-5-6-7-8-9-10-11-12-13-18-24-21(23)19-14-16-20(22)17-15-19/h15-18,23H,2-14,19H2,1H3;14-17,22H,2-13,18H2,1H3
InChIKeyUWDOQLOEPRWNAF-UHFFFAOYSA-N
MW683.03 g/mol
LogP12.89
Rot. Bonds29

About pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate

pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate (PubChem CID 161210354) has the molecular formula C43H70O6 and a molecular weight of 683.03 g/mol. Its IUPAC name is pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate.

Molecular Properties

Compound Namepentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
PubChem CID161210354
Molecular FormulaC43H70O6
Molecular Weight683.03 g/mol
Exact Mass682.52
IUPAC Namepentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
SMILESCCCCCCCCCCCCCCCOC(=O)c1ccc(O)cc1.CCCCCCCCCCCCCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C22H36O3.C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-25-22(24)20-15-17-21(23)18-16-20;1-2-3-4-5-6-7-8-9-10-11-12-13-18-24-21(23)19-14-16-20(22)17-15-19/h15-18,23H,2-14,19H2,1H3;14-17,22H,2-13,18H2,1H3
InChIKeyUWDOQLOEPRWNAF-UHFFFAOYSA-N
XLogP12.89
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.03
LogP ≤ 512.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butane;docosyl 4-hydroxybenzoate
CID 175271638
4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate
CID 54410325
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
5-(diheptylamino)pentyl 4-hydroxybenzoate
CID 139714343
[(E)-heptadec-10-enyl] 4-hydroxybenzoate
CID 101322343
[(E)-octadec-6-enyl] 4-hydroxybenzoate
CID 101322355
5-(dioctylamino)pentyl 4-hydroxybenzoate
CID 139714334
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496
2-[2-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631984

Frequently Asked Questions

What is the IUPAC name of pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate?
The IUPAC name of pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate (CID 161210354) is pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate.
What is the SMILES notation for pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate?
The canonical SMILES for pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate is CCCCCCCCCCCCCCCOC(=O)c1ccc(O)cc1.CCCCCCCCCCCCCCOC(=O)c1ccc(O)cc1.
What is the InChIKey of pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate?
The InChIKey is UWDOQLOEPRWNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3.C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-25-22(24)20-15-17-21(23)18-16-20;1-2-3-4-5-6-7-8-9-10-11-12-13-18-24-21(23)19-14-16-20(22)17-15-19/h15-18,23H,2-14,19H2,1H3;14-17,22H,2-13,18H2,1H3.
What are the key properties of pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate?
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate has a molecular weight of 683.03 g/mol, XLogP of 12.89, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate is sourced from PubChem (CID 161210354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).